3-(1,1-Dimethyl-2-propen-1-yl)-6,7-dimethoxy-2H-1-benzopyran-2-one

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  • Identifiers

    CAS number
    31526-60-0

    Molecular formula
    C16H18O4

    SMILES
    CC(C)(C=C)C1=CC2=CC(=C(C=C2OC1=O)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Woody 56.11%
    Spicy 54.38%
    Herbal 49.07%
    Phenolic 40.5%
    Dry 37.73%
    Sweet 37.42%
    Fruity 32.47%
    Warm 29.57%
    Leathery 28.1%
    Tobacco 26.8%

     

    Flavor
    Bitter 58.84%
    Woody 25.17%
    Herbal 24.23%
    Spice 21.22%
    Parsley 20.71%
    Camphor 20.46%
    Cedarleaf 20.14%
    Lovage 19.36%
    Carrot 19.35%
    Broom 19.19%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    6.81 (neutral)

    Molecular weight
    274.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    518°C

    Melting point expt.

    • 103 - 104 °C

    Flash point

    • 154.07 ˚C est.

  • Synonyms

    • Rutacultin
    • 31526-60-0
    • 6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
    • 6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
    • ND88K2P2XQ
    • DTXSID00185422
    • 2H-1-Benzopyran-2-one, 3-(1,1-dimethyl-2-propen-1-yl)-6,7-dimethoxy-
    • 3-(1,1-Dimethyl-2-propen-1-yl)-6,7-dimethoxy-2H-1-benzopyran-2-one
    • RefChem:1066348
    • DTXCID10107913
    • 3-(1,1-Dimethyl-2-propenyl)-6,7-dimethoxy-2H-1-benzopyran-2-one
    • Coumarin, 3-(1,1-dimethylallyl)-6,7-dimethoxy-
    • orb1985338
    • SCHEMBL18397550
    • CHEBI:174617
    • AKOS040753869
    • NS00094595
    • 3-(1,1-Dimethylallyl)-6,7-dimethoxycoumarin
    • 6,7-Dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-1-benzopyran-2-one
    • 3-(1,1-Dimethyl-2-propenyl)-6,7-dimethoxy-2H-1-benzopyran-2-one, 9CI
    • NCGC00385637-01!6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
    • 31526-60-0

  • Applications

    The compound 3-(1,1-Dimethyl-2-propen-1-yl)-6,7-dimethoxy-2H-1-benzopyran-2-one (CAS 31526-60-0) is used in fragrance chemistry as an aroma ingredient and potential fixative, and it also serves as a synthetic intermediate in organic synthesis for medicinal and agrochemical exploration. In cosmetics and personal care, it may be incorporated as a fragrance component in perfumes, lotions, and soaps. In flavor science, it may be evaluated for aroma contributions within food-relevant formulations, subject to regulatory approvals. In pharmaceuticals and medicinal chemistry, it can provide a coumarin-based scaffold or building block for library development and SAR studies. In materials science, it can act as a precursor or functionalized building block for dyes, UV-absorbing components, or specialty polymers used in coatings or inks. In household products, it may be used as a fragrance additive in cleaners, detergents, and air fresheners, depending on regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.19
    methanol 15.18
    isopropanol 16.62
    water 0.0
    ethyl acetate 63.99
    n-propanol 23.84
    acetone 58.79
    n-butanol 22.7
    acetonitrile 28.6
    DMF 202.34
    toluene 28.46
    isobutanol 20.79
    1,4-dioxane 74.66
    methyl acetate 73.11
    THF 183.36
    2-butanone 84.37
    n-pentanol 20.91
    sec-butanol 24.63
    n-hexane 1.54
    ethylene glycol 5.11
    NMP 175.46
    cyclohexane 2.88
    DMSO 160.48
    n-butyl acetate 52.93
    n-octanol 8.77
    chloroform 293.98
    n-propyl acetate 47.66
    acetic acid 55.28
    dichloromethane 322.13
    cyclohexanone 121.83
    propylene glycol 7.8
    isopropyl acetate 46.06
    DMAc 216.82
    2-ethoxyethanol 56.4
    isopentanol 28.13
    n-heptane 1.3
    ethyl formate 34.73
    1,2-dichloroethane 223.53
    n-hexanol 26.87
    2-methoxyethanol 89.13
    isobutyl acetate 30.99
    tetrachloromethane 21.98
    n-pentyl acetate 35.06
    transcutol 160.92
    n-heptanol 14.25
    ethylbenzene 18.23
    MIBK 47.26
    2-propoxyethanol 79.92
    tert-butanol 38.92
    MTBE 40.65
    2-butoxyethanol 43.09
    propionic acid 36.4
    o-xylene 22.67
    formic acid 15.98
    diethyl ether 35.86
    m-xylene 22.6
    p-xylene 25.53
    chlorobenzene 60.97
    dimethyl carbonate 45.09
    n-octane 0.73
    formamide 46.02
    cyclopentanone 164.38
    2-pentanone 63.59
    anisole 50.29
    cyclopentyl methyl ether 74.64
    gamma-butyrolactone 178.83
    1-methoxy-2-propanol 72.38
    pyridine 102.68
    3-pentanone 56.15
    furfural 157.96
    n-dodecane 0.66
    diethylene glycol 55.05
    diisopropyl ether 11.35
    tert-amyl alcohol 42.63
    acetylacetone 80.83
    n-hexadecane 0.79
    acetophenone 59.88
    methyl propionate 69.76
    isopentyl acetate 56.77
    trichloroethylene 401.07
    n-nonanol 10.37
    cyclohexanol 32.41
    benzyl alcohol 42.74
    2-ethylhexanol 20.93
    isooctanol 14.53
    dipropyl ether 19.61
    1,2-dichlorobenzene 70.66
    ethyl lactate 27.85
    propylene carbonate 84.0
    n-methylformamide 63.57
    2-pentanol 18.17
    n-pentane 1.3
    1-propoxy-2-propanol 53.87
    1-methoxy-2-propyl acetate 76.74
    2-(2-methoxypropoxy) propanol 55.49
    mesitylene 13.5
    ε-caprolactone 101.18
    p-cymene 15.28
    epichlorohydrin 298.95
    1,1,1-trichloroethane 130.42
    2-aminoethanol 13.5
    morpholine-4-carbaldehyde 170.83
    sulfolane 222.56
    2,2,4-trimethylpentane 1.9
    2-methyltetrahydrofuran 100.82
    n-hexyl acetate 36.42
    isooctane 1.28
    2-(2-butoxyethoxy)ethanol 59.39
    sec-butyl acetate 35.59
    tert-butyl acetate 64.98
    decalin 3.13
    glycerin 19.81
    diglyme 137.54
    acrylic acid 37.57
    isopropyl myristate 15.17
    n-butyric acid 52.62
    acetyl acetate 39.73
    di(2-ethylhexyl) phthalate 20.96
    ethyl propionate 48.2
    nitromethane 133.46
    1,2-diethoxyethane 49.07
    benzonitrile 44.89
    trioctyl phosphate 13.54
    1-bromopropane 69.25
    gamma-valerolactone 203.15
    n-decanol 7.88
    triethyl phosphate 29.79
    4-methyl-2-pentanol 15.85
    propionitrile 35.26
    vinylene carbonate 77.93
    1,1,2-trichlorotrifluoroethane 155.4
    DMS 60.32
    cumene 14.85
    2-octanol 10.03
    2-hexanone 48.6
    octyl acetate 19.9
    limonene 19.54
    1,2-dimethoxyethane 117.11
    ethyl orthosilicate 27.89
    tributyl phosphate 19.15
    diacetone alcohol 76.91
    N,N-dimethylaniline 40.04
    acrylonitrile 55.29
    aniline 49.91
    1,3-propanediol 28.58
    bromobenzene 61.14
    dibromomethane 173.44
    1,1,2,2-tetrachloroethane 292.45
    2-methyl-cyclohexyl acetate 44.09
    tetrabutyl urea 26.62
    diisobutyl methanol 14.58
    2-phenylethanol 49.99
    styrene 21.44
    dioctyl adipate 28.18
    dimethyl sulfate 97.59
    ethyl butyrate 39.68
    methyl lactate 36.54
    butyl lactate 32.13
    diethyl carbonate 31.72
    propanediol butyl ether 27.02
    triethyl orthoformate 31.5
    p-tert-butyltoluene 14.47
    methyl 4-tert-butylbenzoate 52.79
    morpholine 113.74
    tert-butylamine 19.42
    n-dodecanol 6.01
    dimethoxymethane 110.58
    ethylene carbonate 60.91
    cyrene 65.48
    2-ethoxyethyl acetate 58.94
    2-ethylhexyl acetate 42.59
    1,2,4-trichlorobenzene 83.56
    4-methylpyridine 92.02
    dibutyl ether 14.63
    2,6-dimethyl-4-heptanol 14.58
    DEF 91.1
    dimethyl isosorbide 121.57
    tetrachloroethylene 172.43
    eugenol 54.25
    triacetin 44.81
    span 80 36.12
    1,4-butanediol 9.71
    1,1-dichloroethane 122.13
    2-methyl-1-pentanol 30.48
    methyl formate 50.73
    2-methyl-1-butanol 27.21
    n-decane 1.04
    butyronitrile 32.49
    3,7-dimethyl-1-octanol 14.66
    1-chlorooctane 7.83
    1-chlorotetradecane 3.49
    n-nonane 0.82
    undecane 0.81
    tert-butylcyclohexane 2.88
    cyclooctane 0.99
    cyclopentanol 38.16
    tetrahydropyran 72.88
    tert-amyl methyl ether 38.91
    2,5,8-trioxanonane 91.76
    1-hexene 9.81
    2-isopropoxyethanol 44.74
    2,2,2-trifluoroethanol 28.1
    methyl butyrate 61.79

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction